5NGB
X-Ray Diffraction Crystal Structure of the murine PI3K p110delta in complex with a pan inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9763 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 63.437, 143.586, 220.193 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.630 - 2.900 |
R-factor | 0.24456 |
Rwork | 0.242 |
R-free | 0.29011 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wxh |
RMSD bond length | 0.011 |
RMSD bond angle | 1.492 |
Data reduction software | XDS (March 15 2012) |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.5.1) |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.630 | 3.060 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.251 | 1.104 |
Rmeas | 0.266 | 1.168 |
Rpim | 0.085 | 0.377 |
Number of reflections | 22926 | |
<I/σ(I)> | 11.9 | 2.9 |
Completeness [%] | 99.8 | 98.8 |
Redundancy | 10 | 9.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 290 | 26% (V/V) GLYCEROL, 13% (W/V) PEG 4K, 3 MM NANO3, 3 MM NA2HPO4, 3 MM (NH4)2SO4, 100 MM IMIDAZOLE PH 6.8 |